CID 76432

1-ethynyl-3-nitrobenzene

Structural Information

Molecular Formula
C8H5NO2
SMILES
C#CC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H
InChIKey
JOUOQPWPDONKKS-UHFFFAOYSA-N
Compound name
1-ethynyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

184
Patents

147.03203 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.039306 133.9
[M+Na]+ 170.021248 144.2
[M-H]- 146.024754 136.4
[M+NH4]+ 165.065853 152.2
[M+K]+ 185.995188 137.2
[M+H-H2O]+ 130.029290 126.7
[M+HCOO]- 192.030231 153.9
[M+CH3COO]- 206.045881 178.6
[M+Na-2H]- 168.006696 140.8
[M]+ 147.03148142 126.9
[M]- 147.03257858 126.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe